methyl 5-butoxy-2-fluoro-4-nitrobenzoate

C12H14FNO5 — CID 113442855

IUPACmethyl 5-butoxy-2-fluoro-4-nitrobenzoate
SMILESCCCCOc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO5/c1-3-4-5-19-11-6-8(12(15)18-2)9(13)7-10(11)14(16)17/h6-7H,3-5H2,1-2H3
InChIKeyKJJGYOKACBEWBO-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.70
Rot. Bonds6

About methyl 5-butoxy-2-fluoro-4-nitrobenzoate

methyl 5-butoxy-2-fluoro-4-nitrobenzoate (PubChem CID 113442855) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is methyl 5-butoxy-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-butoxy-2-fluoro-4-nitrobenzoate
PubChem CID113442855
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Namemethyl 5-butoxy-2-fluoro-4-nitrobenzoate
SMILESCCCCOc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO5/c1-3-4-5-19-11-6-8(12(15)18-2)9(13)7-10(11)14(16)17/h6-7H,3-5H2,1-2H3
InChIKeyKJJGYOKACBEWBO-UHFFFAOYSA-N
XLogP2.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate
CID 104699220
methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate
CID 104699175
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323

Frequently Asked Questions

What is the IUPAC name of methyl 5-butoxy-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-butoxy-2-fluoro-4-nitrobenzoate (CID 113442855) is methyl 5-butoxy-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-butoxy-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-butoxy-2-fluoro-4-nitrobenzoate is CCCCOc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-butoxy-2-fluoro-4-nitrobenzoate?
The InChIKey is KJJGYOKACBEWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-3-4-5-19-11-6-8(12(15)18-2)9(13)7-10(11)14(16)17/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 5-butoxy-2-fluoro-4-nitrobenzoate?
methyl 5-butoxy-2-fluoro-4-nitrobenzoate has a molecular weight of 271.24 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butoxy-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 113442855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).